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Publications for: Allen, Wesley
Jaeger, H. M.; Schaefer III, H. F.; Demaison, J.; Császár, A. G.; Allen, W. D. Lowest-Lying Conformers of Alanine: Pushing Theory to Ascertain Precise Energetics and Semiexperimental Re Structures. Journal of Chemical Theory and Computation 2010, 6, 3066-3078.
Mátyus, E.; Fábri, C.; Szidarovszky, T.; Czakó, G.; Allen, W. D.; Császár, A. G. Assigning Quantum Labels to Variationally Computed Rotational-Vibrational Eigenstates of Polyatomic Molecules. Journal of Chemical Physics 2010, 133, 034113: 1-14. Abstract
Gerbig, D.; Reisenauer, H. P.; Wu, C. - H.; Ley, D.; Allen, W. D.; Schreiner, P. R. Phenylhydroxycarbene. Journal of the American Chemical Society 2010, 132, 7273-7275. Abstract
King, R. A.; Siddiqi, A.; Allen, W. D.; Schaefer III, H. F. Chemistry as a Function of the Fine-Structure Constant and the Electron-Proton Mass Ratio. Physical Review A 2010, 81, 042523: 1-9. Abstract
Miller, J. A.; Klippenstein, S. J.; Georgievskii, Y.; Harding, L. B.; Allen, W. D.; Simmonett, A. C. Reactions between Resonance-Stabilized Radicals: Propargyl + Allyl. Journal of Physical Chemistry A 2010, 114, 4881-4890. Abstract
Feng, H.; Allen, W. D. The Problematic C2H4 + F2 Reaction Barrier. Journal of Chemical Physics 2010, 132, 094304: 1-8. Abstract
Allen, W. D.; Schaefer III, H. F. "Counterfactual Quantum Chemistry of Water." In: Lynden-Bell, R. M.; Morris, C.; Barrow, J. D.; Finney, J. L.; Harper, Charles, J., eds. Water and Life: The Unique Properties of H2O. Boca Raton, FL: Taylor & Francis; 2010:.
Allen, W. D.; Császár, A. G. "Quantum Theory of Equilibrium Molecular Structures." In: Demaison, J.; Császár, A. G.; Boggs, J. E., eds. Equilibrium Molecular Structures. Boca Raton, FL: Taylor & Francis; 2010.
Allen, W. D.; Császár, A. G. "The Composite Focal-Point Analysis (FPA) Approach." In: Bartlett, R. J.; Crawford, T. Daniel; Head-Gordon, M.; Sherrill, D. C., eds. Molecular Quantum Mechanics: From Methylene to DNA and Beyond. Atlanta, GA: Brandon's Printing; 2010.
Schreiner, P. R.; Reisenauer, H. P.; Mátyus, E.; Császár, A. G.; Siddiqi, A.; Simmonett, A. C.; Allen, W. D. Infrared Signatures of the NCCO Radical. Physical Chemistry Chemical Physics 2009, 11, 10385-10390. Abstract
Simmonett, A. C.; Stibrich, N. J.; Papas, B. N.; Schaefer III, H. F.; Allen, W. D. Barrier to Linearity and Anharmonic Force Field of the Ketenyl Radical. Journal of Physical Chemistry A 2009, 113, 11643-11650. Abstract
Prochnow, E.; Evangelista, F. A.; Schaefer III, H. F.; Allen, W. D.; Gauss, J. Analytic Gradients for the State-Specific Multireference Coupled Cluster Singles and Doubles Model. Journal of Chemical Physics 2009, 131, 064109: 1-12. Abstract
Crawford, D. T.; Allen, W. D. Optical Activity in Conformationally Flexible Molecules: A Theoretical Study of Large-Amplitude Vibrational Averaging in (R)-3-chloro-1-butene. Molecular Physics 2009, 107, 1041-1057. Abstract
Wilke, J. J.; Lind, M. C.; Schaefer III, H. F.; Császár, A. G.; Allen, W. D. Conformers of Gaseous Cysteine. Journal of Chemical Theory and Computation 2009, 5, 1511-1523. Abstract
Evangelista, F. A.; Simmonett, A. C.; Schaefer III, H. F.; Mukherjee, D.; Allen, W. D. A Companion Perturbation Theory for State-Specific Multireference Coupled Cluster Methods. Physical Chemistry Chemical Physics 2009, 11, 4728-4741. Abstract
Wheeler, S. E.; Houk, K. N.; v. Schleyer, P. R.; Allen, W. D. A Hierarchy of Homodesmotic Reactions for Thermochemistry. Journal of the American Chemical Society 2009, 131, 2547-2560. Abstract
Simmonett, A. C.; Schaefer, H. F.; Allen, W. D. Enthalpy of Formation and Anharmonic Force Field of Diacetylene. Journal of Chemical Physics 2009, 130, 044301: 1-10. Abstract
Schreiner, P. R.; Reisenauer, H. P.; Pickard IV, F. C.; Simmonett, A. C.; Allen, W. D.; Mátyus, E.; Császár, A. G. Capture of Hydroxymethylene and Its Fast Disappearance through Tunnelling. Nature 2008, 453, 906-909. Abstract
Evangelista, F. A.; Simmonett, A. C.; Allen, W. D.; Schaefer III, H. F.; Gauss, J. Triple Excitations in State-Specific Multireference Coupled Cluster Theory: Application of Mk-MRCCSDT and Mk-MRCCSDT-n Methods to Model Systems. Journal of Chemical Physics 2008, 128, 124104: 1-13. Abstract
Wheeler, S. E.; Allen, W. D.; Schaefer III, H. F. On the Convergence of Z-averaged Perturbation Theory. Journal of Chemical Physics 2008, 128, 074107: 1-11. Abstract
Wilke, J. J.; Allen, W. D.; Schaefer III, H. F. Establishment of the C2H5 + O2 Reaction Mechanism: A Combustion Archetype. Journal of Chemical Physics 2008, 128, 074308: 1-9. Abstract
Czakó, G.; Mátyus, E.; Simmonett, A. C.; Császár, A. G.; Schaefer III, H. F.; Allen, W. D. Anchoring the Absolute Proton Affinity Scale. Journal of Chemical Theory and Computation 2008, 4, 1220-1229. Abstract
Galabov, B.; Nikolova, V.; Wilke, J. J.; Schaefer III, H. F.; Allen, W. D. Origin of the SN2 Benzylic Effect. Journal of the American Chemical Society 2008, 130, 9887-9896. Abstract
Belau, L.; Wheeler, S. E.; Ticknor, B. W.; Ahmed, M.; Leone, S. R.; Allen, W. D.; Schaefer III, H. F.; Duncan, M. A. Ionization Thresholds of Small Carbon Clusters: Tunable VUV Experiments and Theory. Journal of the American Chemical Society 2007, 129, 10229-10243. Abstract
Kasalová, V.; Allen, W. D.; Schaefer III, H. F.; Pillai, E. D.; Duncan, M. A. Model Systems for Probing Metal Cation Hydration: The V+(H2O) and ArV+(H2O) Complexes. Journal of Physical Chemistry A 2007, 111, 7599-7610. Abstract

Wesley Allen

Associate Professor

B. A. (Chemistry & Physics) Vanderbilt University (1983)

Ph. D. (Theoretical Chemistry) University of California, Berkeley (1987)

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